7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride

C21H28Cl2N2S — CID 66706582

IUPAC7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
SMILESCC(C)CCc1ccc(CSc2c(Cl)ccc3c2CCNCC3)nc1.Cl
InChIInChI=1S/C21H27ClN2S.ClH/c1-15(2)3-4-16-5-7-18(24-13-16)14-25-21-19-10-12-23-11-9-17(19)6-8-20(21)22;/h5-8,13,15,23H,3-4,9-12,14H2,1-2H3;1H
InChIKeyNDCQBXZDXHXOBY-UHFFFAOYSA-N
MW411.44 g/mol
LogP5.73
Rot. Bonds6

About 7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride

7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride (PubChem CID 66706582) has the molecular formula C21H28Cl2N2S and a molecular weight of 411.44 g/mol. Its IUPAC name is 7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride.

Molecular Properties

Compound Name7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
PubChem CID66706582
Molecular FormulaC21H28Cl2N2S
Molecular Weight411.44 g/mol
Exact Mass410.14
IUPAC Name7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
SMILESCC(C)CCc1ccc(CSc2c(Cl)ccc3c2CCNCC3)nc1.Cl
InChIInChI=1S/C21H27ClN2S.ClH/c1-15(2)3-4-16-5-7-18(24-13-16)14-25-21-19-10-12-23-11-9-17(19)6-8-20(21)22;/h5-8,13,15,23H,3-4,9-12,14H2,1-2H3;1H
InChIKeyNDCQBXZDXHXOBY-UHFFFAOYSA-N
XLogP5.73
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.44
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
The IUPAC name of 7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride (CID 66706582) is 7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride.
What is the SMILES notation for 7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
The canonical SMILES for 7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride is CC(C)CCc1ccc(CSc2c(Cl)ccc3c2CCNCC3)nc1.Cl.
What is the InChIKey of 7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
The InChIKey is NDCQBXZDXHXOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2S.ClH/c1-15(2)3-4-16-5-7-18(24-13-16)14-25-21-19-10-12-23-11-9-17(19)6-8-20(21)22;/h5-8,13,15,23H,3-4,9-12,14H2,1-2H3;1H.
What are the key properties of 7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride has a molecular weight of 411.44 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride is sourced from PubChem (CID 66706582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).